3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
3.3556 -1.9632 0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 -1.3455 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 2.4137 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 2.7163 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8465 -2.4549 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 -0.8767 -0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9525 0.3989 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 -1.0241 0.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4735 0.1719 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 -1.1942 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 1.4666 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3621 0.7665 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 1.0821 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7220 -1.5129 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 0.5823 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 -1.7057 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 -0.7993 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 1.5034 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 0.8934 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -0.4969 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 1.6906 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 -1.0956 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8790 -0.3038 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 1.0868 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 -1.0745 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1450 2.4745 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0581 1.2988 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5410 1.4611 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 0.8896 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0524 0.0021 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 1.7109 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6704 -1.6513 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9677 -2.4952 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5371 -0.8234 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 -2.7766 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 2.9310 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4473 2.7750 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 1.7132 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -2.6827 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7895 -0.1758 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4,8,9-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one
4.2 InChl
InChI=1S/C18H16O6/c1-7-18(2,3)13-11(23-7)6-10-12(16(13)22)14(20)8-4-5-9(19)15(21)17(8)24-10/h4-7,19,21-22H,1-3H3/t7-/m0/s1
4.3 InChlKey
UMGNGSNVYJDUQS-ZETCQYMHSA-N
4.4 Canonical SMILES
C[C@H]1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)(C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
